218 lines
5.0 KiB
C++
218 lines
5.0 KiB
C++
/* -*- c++ -*- ----------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#ifdef COMPUTE_CLASS
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ComputeStyle(chunk/atom,ComputeChunkAtom)
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#else
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#ifndef LMP_COMPUTE_CHUNK_ATOM_H
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#define LMP_COMPUTE_CHUNK_ATOM_H
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#include "compute.h"
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#include <map>
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namespace LAMMPS_NS {
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class ComputeChunkAtom : public Compute {
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public:
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int nchunk,ncoord,compress,idsflag,lockcount;
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int computeflag; // 1 if this compute invokes other computes
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double chunk_volume_scalar;
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double *chunk_volume_vec;
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double **coord;
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int *ichunk,*chunkID;
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ComputeChunkAtom(class LAMMPS *, int, char **);
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~ComputeChunkAtom();
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void init();
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void setup();
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void compute_peratom();
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void set_arrays(int);
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double memory_usage();
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void lock(class Fix *, bigint, bigint);
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void unlock(class Fix *);
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int setup_chunks();
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void compute_ichunk();
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private:
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int which,binflag;
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int regionflag,nchunksetflag,nchunkflag,discard;
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int limit,limitstyle,limitfirst;
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int scaleflag;
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double xscale,yscale,zscale;
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int argindex;
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char *cfvid;
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int ndim;
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int dim[3],originflag[3],nlayers[3];
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int minflag[3],maxflag[3];
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double origin[3],delta[3];
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double offset[3],invdelta[3];
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double minvalue[3],maxvalue[3];
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char *idregion;
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class Region *region;
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class Compute *cchunk;
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class Fix *fchunk;
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int vchunk;
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int maxvar;
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double *varatom;
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char *id_fix;
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class FixStore *fixstore;
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class Fix *lockfix; // ptr to FixAveChunk that is locking out setups
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// NULL if no lock currently in place
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bigint lockstart,lockstop; // timesteps for start and stop of locking
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bigint invoked_setup; // last timestep setup_chunks and nchunk calculated
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bigint invoked_ichunk; // last timestep ichunk values calculated
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int nmax,nmaxint;
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double *chunk;
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int molcheck; // one-time check if all molecule atoms in chunk
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int *exclude; // 1 if atom is not assigned to any chunk
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std::map<tagint,int> *hash; // store original chunks IDs before compression
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// static variable for ring communication callback to access class data
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// callback functions for ring communication
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static ComputeChunkAtom *cptr;
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static void idring(int, char *);
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void assign_chunk_ids();
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void compress_chunk_ids();
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void check_molecules();
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int setup_bins();
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void bin_volumes();
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void atom2bin1d();
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void atom2bin2d();
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void atom2bin3d();
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void readdim(int, char **, int, int);
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};
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}
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#endif
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#endif
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/* ERROR/WARNING messages:
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E: Illegal ... command
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Self-explanatory. Check the input script syntax and compare to the
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documentation for the command. You can use -echo screen as a
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command-line option when running LAMMPS to see the offending line.
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E: Region ID for compute chunk/atom does not exist
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UNDOCUMENTED
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E: Compute chunk/atom molecule for non-molecular system
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UNDOCUMENTED
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E: Compute chunk/atom without bins cannot use discard mixed
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UNDOCUMENTED
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E: Compute ID for compute chunk/atom does not exist
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UNDOCUMENTED
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E: Compute chunk/atom compute does not calculate per-atom values
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UNDOCUMENTED
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E: Compute chunk/atom compute does not calculate a per-atom vector
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UNDOCUMENTED
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E: Compute chunk/atom compute does not calculate a per-atom array
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UNDOCUMENTED
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E: Compute chunk/atom compute array is accessed out-of-range
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UNDOCUMENTED
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E: Fix ID for compute chunk/atom does not exist
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UNDOCUMENTED
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E: Compute chunk/atom fix does not calculate per-atom values
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UNDOCUMENTED
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E: Compute chunk/atom fix does not calculate a per-atom vector
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UNDOCUMENTED
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E: Compute chunk/atom fix does not calculate a per-atom array
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UNDOCUMENTED
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E: Compute chunk/atom fix array is accessed out-of-range
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UNDOCUMENTED
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E: Variable name for compute chunk/atom does not exist
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UNDOCUMENTED
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E: Compute chunk/atom variable is not atom-style variable
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UNDOCUMENTED
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E: Compute chunk/atom for triclinic boxes requires units reduced
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UNDOCUMENTED
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E: Molecule IDs too large for compute chunk/atom
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UNDOCUMENTED
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E: Compute chunk/atom ids once but nchunk is not once
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UNDOCUMENTED
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E: Two fix ave/chunk commands using same compute chunk/atom command in incompatible ways
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UNDOCUMENTED
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E: Fix used in compute chunk/atom not computed at compatible time
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UNDOCUMENTED
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W: One or more chunks do not contain all atoms in molecule
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UNDOCUMENTED
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E: Invalid bin bounds in fix ave/spatial
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UNDOCUMENTED
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E: Cannot use compute chunk/atom bin z for 2d model
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UNDOCUMENTED
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U: More than one compute ke/atom
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It is not efficient to use compute ke/atom more than once.
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*/
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